(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

C21H23ClN6O2 — CID 171708012

IUPAC(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1-n1cncn1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H22N6O2.ClH/c28-19-7-3-6-18-15-8-16(10-22-9-15)20(27(18)19)21(29)24-11-14-4-1-2-5-17(14)26-13-23-12-25-26;/h1-7,12-13,15-16,20,22H,8-11H2,(H,24,29);1H/t15-,16+,20-;/m1./s1
InChIKeyPQOGNWLXMIJQTE-PDDHCYGISA-N
MW426.91 g/mol
LogP1.41
Rot. Bonds4

About (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (PubChem CID 171708012) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
PubChem CID171708012
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccccc1-n1cncn1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H22N6O2.ClH/c28-19-7-3-6-18-15-8-16(10-22-9-15)20(27(18)19)21(29)24-11-14-4-1-2-5-17(14)26-13-23-12-25-26;/h1-7,12-13,15-16,20,22H,8-11H2,(H,24,29);1H/t15-,16+,20-;/m1./s1
InChIKeyPQOGNWLXMIJQTE-PDDHCYGISA-N
XLogP1.41
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171707436
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
CID 171711922
(1R,9S)-11-acetyl-N-(1H-indol-4-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169420704
N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
CID 46995343
2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
(4S)-2-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]imidazolidine-4-carboxamide
CID 97080000
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709797
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171387674
(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846056
1-(2-morpholin-4-ylethyl)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 45200195
(2S)-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119739823

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The IUPAC name of (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (CID 171708012) is (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.
What is the SMILES notation for (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The canonical SMILES for (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is Cl.O=C(NCc1ccccc1-n1cncn1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The InChIKey is PQOGNWLXMIJQTE-PDDHCYGISA-N. The full InChI is InChI=1S/C21H22N6O2.ClH/c28-19-7-3-6-18-15-8-16(10-22-9-15)20(27(18)19)21(29)24-11-14-4-1-2-5-17(14)26-13-23-12-25-26;/h1-7,12-13,15-16,20,22H,8-11H2,(H,24,29);1H/t15-,16+,20-;/m1./s1.
What are the key properties of (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride has a molecular weight of 426.91 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is sourced from PubChem (CID 171708012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).